GENERAL INFO

Title: 000060990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -462.852542344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0097 -2.8066 -0.4449 2.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1511 -70.2611 -64.4903 -8.2318 -1.1279 -5.2296

JOB |

Energies

Energy Value Units
SCF Done: -462.852562168 Eh
Zero-point correction 0.189288 Eh
Thermal correction to Energy 0.200634 Eh
Thermal correction to Enthalpy 0.201578 Eh
Thermal correction to Gibbs Free Energy 0.151132 Eh
Sum of electronic and zero-point Energies -462.663274 Eh
Sum of electronic and thermal Energies -462.651928 Eh
Sum of electronic and thermal Enthalpies -462.650984 Eh
Sum of electronic and thermal Free Energies -462.701430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 -2.6907 0.9132 2.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9906 -68.3252 -66.5823 7.6256 -2.2251 6.1747

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